1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 466864
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C20H26N4O2/c1-26-17-6-4-16(5-7-17)20(10-2-3-11-20)19(25)24-12-8-15(9-13-24)18-21-14-22-23-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,21,22,23)
• InChIKey: KVYUPJQREWAFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.889371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9317544
• LogD (pH = 7.4): 1.9307241
• Log P: 1.9319896
• 摩尔折射率: 101.3276 cm^3
• 极化性: 38.383137 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4